1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one

C41H40BrN3O3 — CID 157090170

IUPAC1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one
SMILESCc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1N(Cc1ccccc1)C(=O)CC2.Cc1cc(Br)cc2c1N(Cc1ccccc1)C(=O)CC2
InChIInChI=1S/C24H24N2O2.C17H16BrNO/c1-16-11-20(21-12-17(2)24(28)25(3)15-21)13-19-9-10-22(27)26(23(16)19)14-18-7-5-4-6-8-18;1-12-9-15(18)10-14-7-8-16(20)19(17(12)14)11-13-5-3-2-4-6-13/h4-8,11-13,15H,9-10,14H2,1-3H3;2-6,9-10H,7-8,11H2,1H3
InChIKeyAEOMIZOUIXBZCD-UHFFFAOYSA-N
MW702.69 g/mol
LogP8.39
Rot. Bonds5

About 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one

1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one (PubChem CID 157090170) has the molecular formula C41H40BrN3O3 and a molecular weight of 702.69 g/mol. Its IUPAC name is 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one
PubChem CID157090170
Molecular FormulaC41H40BrN3O3
Molecular Weight702.69 g/mol
Exact Mass701.23
IUPAC Name1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one
SMILESCc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1N(Cc1ccccc1)C(=O)CC2.Cc1cc(Br)cc2c1N(Cc1ccccc1)C(=O)CC2
InChIInChI=1S/C24H24N2O2.C17H16BrNO/c1-16-11-20(21-12-17(2)24(28)25(3)15-21)13-19-9-10-22(27)26(23(16)19)14-18-7-5-4-6-8-18;1-12-9-15(18)10-14-7-8-16(20)19(17(12)14)11-13-5-3-2-4-6-13/h4-8,11-13,15H,9-10,14H2,1-3H3;2-6,9-10H,7-8,11H2,1H3
InChIKeyAEOMIZOUIXBZCD-UHFFFAOYSA-N
XLogP8.39
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.69
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one (CID 157090170) is 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one is Cc1cc(-c2cc(C)c(=O)n(C)c2)cc2c1N(Cc1ccccc1)C(=O)CC2.Cc1cc(Br)cc2c1N(Cc1ccccc1)C(=O)CC2.
What is the InChIKey of 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is AEOMIZOUIXBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2.C17H16BrNO/c1-16-11-20(21-12-17(2)24(28)25(3)15-21)13-19-9-10-22(27)26(23(16)19)14-18-7-5-4-6-8-18;1-12-9-15(18)10-14-7-8-16(20)19(17(12)14)11-13-5-3-2-4-6-13/h4-8,11-13,15H,9-10,14H2,1-3H3;2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one?
1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 702.69 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-bromo-8-methyl-3,4-dihydroquinolin-2-one;1-benzyl-6-(1,5-dimethyl-6-oxo-3-pyridinyl)-8-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 157090170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).